HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21 (4) | 7.684 | 10.936 | 10.201 | 90.00 | 100.97 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.573 | 10.851 | 10.032 | 90.00 | 101.21 | 90.00 | -582.245 eV | 0.67% | Download CIF |
| MACE-OFF | P21 (4) | 7.428 | 10.528 | 10.091 | 90.00 | 103.02 | 90.00 | -61576.042 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21 (4) | 7.688 | 10.938 | 10.207 | 90.00 | 100.99 | 90.00 | -580.307 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 7.448 | 10.935 | 10.025 | 90.00 | 105.14 | 90.00 | -582.008 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.387 | 10.838 | 10.119 | 90.00 | 105.16 | 90.00 | -61575.849 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21 (4) | 7.518 | 11.149 | 10.256 | 90.00 | 104.60 | 90.00 | -580.165 eV | 1.11% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.